ethane;4-methyl-4-propan-2-ylazepane

C12H27N — CID 164876609

IUPACethane;4-methyl-4-propan-2-ylazepane
SMILESCC.CC(C)C1(C)CCCNCC1
InChIInChI=1S/C10H21N.C2H6/c1-9(2)10(3)5-4-7-11-8-6-10;1-2/h9,11H,4-8H2,1-3H3;1-2H3
InChIKeyXQEJPFFMGXQFJW-UHFFFAOYSA-N
MW185.35 g/mol
LogP3.45
Rot. Bonds1

About ethane;4-methyl-4-propan-2-ylazepane

ethane;4-methyl-4-propan-2-ylazepane (PubChem CID 164876609) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is ethane;4-methyl-4-propan-2-ylazepane.

Molecular Properties

Compound Nameethane;4-methyl-4-propan-2-ylazepane
PubChem CID164876609
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Nameethane;4-methyl-4-propan-2-ylazepane
SMILESCC.CC(C)C1(C)CCCNCC1
InChIInChI=1S/C10H21N.C2H6/c1-9(2)10(3)5-4-7-11-8-6-10;1-2/h9,11H,4-8H2,1-3H3;1-2H3
InChIKeyXQEJPFFMGXQFJW-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-4-propan-2-ylazepane?
The IUPAC name of ethane;4-methyl-4-propan-2-ylazepane (CID 164876609) is ethane;4-methyl-4-propan-2-ylazepane.
What is the SMILES notation for ethane;4-methyl-4-propan-2-ylazepane?
The canonical SMILES for ethane;4-methyl-4-propan-2-ylazepane is CC.CC(C)C1(C)CCCNCC1.
What is the InChIKey of ethane;4-methyl-4-propan-2-ylazepane?
The InChIKey is XQEJPFFMGXQFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C2H6/c1-9(2)10(3)5-4-7-11-8-6-10;1-2/h9,11H,4-8H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methyl-4-propan-2-ylazepane?
ethane;4-methyl-4-propan-2-ylazepane has a molecular weight of 185.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-4-propan-2-ylazepane is sourced from PubChem (CID 164876609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).